| Heats of Formation of MHxCly (M = Si, P, As, Sb) Compounds and Main Group Fluorides from High Level Electronic Structure Calculations. | |
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MedLine Citation:
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PMID: 22397634 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Atomization energies at 0 K and heats of formation at 0 K and 298 K are predicted for the MHxCly compounds (M = Si, P, As, and Sb) and for a number of trivalent, tetravalent and pentavalent fluorides (SbF3, BiF3, GeF4, SnF4, PbF4, AsF5, SbF5) from coupled cluster theory (CCSD(T)) calculations using correlation-consistent basis sets and extrapolation to the complete basis set limit. Small-core, relativistic effective core potentials were used for the heavier elements (Ge, As, Sn, Sb, Pb and Bi), including correlation of the outer core electrons. Additional scalar relativistic (for the lighter elements) and atomic spin orbit corrections are included in order to achieve near chemical accuracy of ±1.5 kcal/mol. Vibrational zero point energies were computed from scaled harmonic frequencies at the second order Møller-Plesset perturbation theory (MP2) level where possible. Agreement between theory and the available experimental data is excellent. We present a revised heat of formation of the antimony atom in the gas phase. The calculated values will be of use in predicting the behavior of chemical vapor deposition systems. |
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Authors:
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Monica Vasiliu; Daniel J Grant; David F Feller; David A Dixon |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-3-7 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: - ISSN: 1520-5215 ISO Abbreviation: - Publication Date: 2012 Mar |
Date Detail:
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Created Date: 2012-3-8 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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